4-[(4-carboxylatophenyl)disulfanyl]benzoate;bis(tributyl(methyl)azanium)

C40H68N2O4S2 — CID 139744993

IUPAC4-[(4-carboxylatophenyl)disulfanyl]benzoate;bis(tributyl(methyl)azanium)
SMILESCCCC[N+](C)(CCCC)CCCC.CCCC[N+](C)(CCCC)CCCC.O=C([O-])c1ccc(SSc2ccc(C(=O)[O-])cc2)cc1
InChIInChI=1S/C14H10O4S2.2C13H30N/c15-13(16)9-1-5-11(6-2-9)19-20-12-7-3-10(4-8-12)14(17)18;2*1-5-8-11-14(4,12-9-6-2)13-10-7-3/h1-8H,(H,15,16)(H,17,18);2*5-13H2,1-4H3/q;2*+1/p-2
InChIKeyJTHJCJZCOXLDCQ-UHFFFAOYSA-L
MW705.13 g/mol
LogP8.88
Rot. Bonds23

About 4-[(4-carboxylatophenyl)disulfanyl]benzoate;bis(tributyl(methyl)azanium)

4-[(4-carboxylatophenyl)disulfanyl]benzoate;bis(tributyl(methyl)azanium) (PubChem CID 139744993) has the molecular formula C40H68N2O4S2 and a molecular weight of 705.13 g/mol. Its IUPAC name is 4-[(4-carboxylatophenyl)disulfanyl]benzoate;bis(tributyl(methyl)azanium).

Molecular Properties

Compound Name4-[(4-carboxylatophenyl)disulfanyl]benzoate;bis(tributyl(methyl)azanium)
PubChem CID139744993
Molecular FormulaC40H68N2O4S2
Molecular Weight705.13 g/mol
Exact Mass704.46
IUPAC Name4-[(4-carboxylatophenyl)disulfanyl]benzoate;bis(tributyl(methyl)azanium)
SMILESCCCC[N+](C)(CCCC)CCCC.CCCC[N+](C)(CCCC)CCCC.O=C([O-])c1ccc(SSc2ccc(C(=O)[O-])cc2)cc1
InChIInChI=1S/C14H10O4S2.2C13H30N/c15-13(16)9-1-5-11(6-2-9)19-20-12-7-3-10(4-8-12)14(17)18;2*1-5-8-11-14(4,12-9-6-2)13-10-7-3/h1-8H,(H,15,16)(H,17,18);2*5-13H2,1-4H3/q;2*+1/p-2
InChIKeyJTHJCJZCOXLDCQ-UHFFFAOYSA-L
XLogP8.88
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds23
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.13
LogP ≤ 58.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

4-[(4-carboxyphenyl)disulfanyl]benzoate;tetrabutylazanium
CID 139744999
zinc 4-[(4-carboxylatophenyl)disulfanyl]benzoate
CID 18948119
4-methylbenzoate;tetrabutylazanium
CID 66598661
4-(4-carboxylatophenyl)sulfanylbenzoate;bis(tetrabutylphosphanium)
CID 161094163
2-hydroxy-2-oxoacetate;tributyl(methyl)azanium
CID 173028371
decyl-ethyl-dimethylazanium;4-hexoxybenzoate
CID 162085634
CID 101297352
CID 101297352
2,2-difluoroacetate;tributyl(methyl)azanium
CID 127262882
decanedioate;bis(tributyl(methyl)azanium)
CID 141445266
trimethyl(propyl)azanium benzoate
CID 177306641
propanoate;triheptyl(methyl)azanium
CID 139992270
ethyl carbonate;tributyl(methyl)azanium
CID 137355967

Frequently Asked Questions

What is the IUPAC name of 4-[(4-carboxylatophenyl)disulfanyl]benzoate;bis(tributyl(methyl)azanium)?
The IUPAC name of 4-[(4-carboxylatophenyl)disulfanyl]benzoate;bis(tributyl(methyl)azanium) (CID 139744993) is 4-[(4-carboxylatophenyl)disulfanyl]benzoate;bis(tributyl(methyl)azanium).
What is the SMILES notation for 4-[(4-carboxylatophenyl)disulfanyl]benzoate;bis(tributyl(methyl)azanium)?
The canonical SMILES for 4-[(4-carboxylatophenyl)disulfanyl]benzoate;bis(tributyl(methyl)azanium) is CCCC[N+](C)(CCCC)CCCC.CCCC[N+](C)(CCCC)CCCC.O=C([O-])c1ccc(SSc2ccc(C(=O)[O-])cc2)cc1.
What is the InChIKey of 4-[(4-carboxylatophenyl)disulfanyl]benzoate;bis(tributyl(methyl)azanium)?
The InChIKey is JTHJCJZCOXLDCQ-UHFFFAOYSA-L. The full InChI is InChI=1S/C14H10O4S2.2C13H30N/c15-13(16)9-1-5-11(6-2-9)19-20-12-7-3-10(4-8-12)14(17)18;2*1-5-8-11-14(4,12-9-6-2)13-10-7-3/h1-8H,(H,15,16)(H,17,18);2*5-13H2,1-4H3/q;2*+1/p-2.
What are the key properties of 4-[(4-carboxylatophenyl)disulfanyl]benzoate;bis(tributyl(methyl)azanium)?
4-[(4-carboxylatophenyl)disulfanyl]benzoate;bis(tributyl(methyl)azanium) has a molecular weight of 705.13 g/mol, XLogP of 8.88, 23 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-carboxylatophenyl)disulfanyl]benzoate;bis(tributyl(methyl)azanium) is sourced from PubChem (CID 139744993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).